6-chloro-8-fluoro-[1,2,4]triazolo[4,3-a]pyridine

• ChemBase ID: 64437
• Molecular Formular: C6H3ClFN3
• Molecular Mass: 171.5595232
• Monoisotopic Mass: 170.99995301
• SMILES: c1c(cn2c(c1F)nnc2)Cl
• Canonical SMILES: Clc1cc(F)c2n(c1)cnn2
• InChI: InChI=1S/C6H3ClFN3/c7-4-1-5(8)6-10-9-3-11(6)2-4/h1-3H
• InChIKey: MPWOTLGGVKVFFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-fluoro-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 6-chloro-8-fluoro-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 6-Chloro-8-fluoro-[1,2,4]triazolo[4,3-a]pyridine

Database IDs

• CAS Number: 1020253-21-7
• MDL Number: MFCD09972195
• PubChem SID: 162030176
• PubChem CID: 46738709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.54577774
• LogD (pH = 7.4): 0.54584354
• Log P: 0.5458444
• Molar Refractivity: 41.1738 cm^3
• Polarizability: 14.144133 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%